2-({[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol

• ChemBase编号: 846888
• 分子式: C16H20F2N2O2
• 平均质量: 310.3390064
• 单一同位素质量: 310.14928433
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCO)c1c(ccc(c1)F)F
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C16H20F2N2O2/c1-10(2)20(6-7-21)9-15-11(3)22-16(19-15)13-8-12(17)4-5-14(13)18/h4-5,8,10,21H,6-7,9H2,1-3H3
• InChIKey: FXYCBFVQDIKVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino)ethanol
• 别名: 2-[{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24321634
• LogD (pH = 7.4): 1.9765223
• Log P: 2.5310223
• 摩尔折射率: 90.9317 cm^3
• 极化性: 30.914543 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.27
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5